@MOLECULE 72941455 48 49 1 SMALL USER_CHARGES @ATOM 1 N1 -3.8785 -2.0039 1.7828 N.3 1 noname -0.3035 2 C1 -5.1874 -2.5938 1.5066 C.3 1 noname -0.0015 3 C2 -3.1285 -1.8757 0.5344 C.3 1 noname -0.0015 4 C3 -1.7587 -1.2583 0.8235 C.3 1 noname -0.0363 5 C4 -5.9722 -2.7280 2.8131 C.3 1 noname -0.0363 6 C5 -4.0563 -0.6824 2.3824 C.3 1 noname -0.0046 7 C6 -0.9738 -1.1242 -0.4830 C.3 1 noname 0.0060 8 C7 -7.3420 -3.3454 2.5240 C.3 1 noname 0.0060 9 C8 -4.8272 0.2173 1.4144 C.3 1 noname -0.0524 10 C9 0.3333 -0.5351 -0.2071 C.2 1 noname -0.0579 11 C10 -8.0910 -3.4734 3.7707 C.2 1 noname -0.0579 12 C11 -9.3722 -4.0122 3.7595 C.2 1 noname -0.0651 13 C12 1.4165 -1.3544 0.0882 C.2 1 noname -0.0651 14 C13 -7.5228 -3.0565 4.9688 C.2 1 noname -0.0651 15 C14 0.4944 0.8452 -0.2399 C.2 1 noname -0.0651 16 C15 2.6609 -0.7936 0.3508 C.2 1 noname -0.0635 17 C16 -10.0853 -4.1341 4.9465 C.2 1 noname -0.0635 18 C17 1.7388 1.4061 0.0227 C.2 1 noname -0.0635 19 C18 -8.2358 -3.1784 6.1557 C.2 1 noname -0.0635 20 C19 -9.5171 -3.7172 6.1445 C.2 1 noname -0.0695 21 C20 2.8221 0.5867 0.3181 C.2 1 noname -0.0695 22 H1 -5.7366 -1.9528 0.8170 H 1 noname 0.0430 23 H2 -5.0548 -3.5791 1.0596 H 1 noname 0.0430 24 H3 -3.6777 -1.2347 -0.1552 H 1 noname 0.0430 25 H4 -2.9959 -2.8609 0.0874 H 1 noname 0.0430 26 H5 -1.8913 -0.2731 1.2705 H 1 noname 0.0283 27 H6 -1.2095 -1.8993 1.5131 H 1 noname 0.0283 28 H7 -6.1048 -1.7428 3.2601 H 1 noname 0.0283 29 H8 -5.4230 -3.3690 3.5027 H 1 noname 0.0283 30 H9 -4.6154 -0.7780 3.3132 H 1 noname 0.0427 31 H10 -3.0804 -0.2426 2.5884 H 1 noname 0.0427 32 H11 -7.8912 -2.7044 1.8344 H 1 noname 0.0316 33 H12 -7.2094 -4.3306 2.0770 H 1 noname 0.0316 34 H13 -1.5230 -0.4832 -1.1726 H 1 noname 0.0316 35 H14 -0.8413 -2.1094 -0.9300 H 1 noname 0.0316 36 H15 -4.9597 1.2025 1.8615 H 1 noname 0.0243 37 H16 -5.8030 -0.2225 1.2085 H 1 noname 0.0243 38 H17 -4.2680 0.3129 0.4837 H 1 noname 0.0243 39 H18 -9.7892 -4.3182 2.8804 H 1 noname 0.0625 40 H19 1.2983 -2.3673 0.1122 H 1 noname 0.0625 41 H20 -6.5826 -2.6611 4.9770 H 1 noname 0.0625 42 H21 -0.3005 1.4465 -0.4566 H 1 noname 0.0625 43 H22 -11.0255 -4.5295 4.9383 H 1 noname 0.0622 44 H23 3.4559 -1.3948 0.5675 H 1 noname 0.0622 45 H24 -7.8189 -2.8724 7.0349 H 1 noname 0.0622 46 H25 1.8570 2.4189 -0.0013 H 1 noname 0.0622 47 H26 3.7352 0.9983 0.5108 H 1 noname 0.0622 48 H27 -10.0404 -3.8066 7.0155 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 2 5 1 5 2 22 1 6 2 23 1 7 3 4 1 8 3 24 1 9 3 25 1 10 4 7 1 11 4 26 1 12 4 27 1 13 5 8 1 14 5 28 1 15 5 29 1 16 6 9 1 17 6 30 1 18 6 31 1 19 7 10 1 20 7 34 1 21 7 35 1 22 8 11 1 23 8 32 1 24 8 33 1 25 9 36 1 26 9 37 1 27 9 38 1 28 10 13 2 29 10 15 1 30 11 12 2 31 11 14 1 32 12 17 1 33 12 39 1 34 13 16 1 35 13 40 1 36 14 19 2 37 14 41 1 38 15 18 2 39 15 42 1 40 16 21 2 41 16 44 1 42 17 20 2 43 17 43 1 44 18 21 1 45 18 46 1 46 19 20 1 47 19 45 1 48 20 48 1 49 21 47 1 @SUBSTRUCTURE 1 noname 1